[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-oxoimidazo[1,2-c]pyrimidin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C11H17N3O17P4 — CID 142643765

IUPAC[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-oxoimidazo[1,2-c]pyrimidin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESO=c1n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)ccc2nccn12
InChIInChI=1S/C11H17N3O17P4/c15-8-6(28-10(9(8)16)14-3-1-7-12-2-4-13(7)11(14)17)5-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h1-4,6,8-10,15-16H,5H2,(H,21,22)(H,23,24)(H,25,26)(H2,18,19,20)/t6-,8-,9-,10-/m1/s1
InChIKeyZUVKNXVRDQTKOU-PEBGCTIMSA-N
MW587.16 g/mol
LogP-1.42
Rot. Bonds10

About [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-oxoimidazo[1,2-c]pyrimidin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-oxoimidazo[1,2-c]pyrimidin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 142643765) has the molecular formula C11H17N3O17P4 and a molecular weight of 587.16 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-oxoimidazo[1,2-c]pyrimidin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-oxoimidazo[1,2-c]pyrimidin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID142643765
Molecular FormulaC11H17N3O17P4
Molecular Weight587.16 g/mol
Exact Mass586.95
IUPAC Name[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-oxoimidazo[1,2-c]pyrimidin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESO=c1n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)ccc2nccn12
InChIInChI=1S/C11H17N3O17P4/c15-8-6(28-10(9(8)16)14-3-1-7-12-2-4-13(7)11(14)17)5-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h1-4,6,8-10,15-16H,5H2,(H,21,22)(H,23,24)(H,25,26)(H2,18,19,20)/t6-,8-,9-,10-/m1/s1
InChIKeyZUVKNXVRDQTKOU-PEBGCTIMSA-N
XLogP-1.42
TPSA295.34 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.16
LogP ≤ 5-1.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-oxoimidazo[1,2-c]pyrimidin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3R,5R)-3,4-dihydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123833289
[[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699329
[[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174935633
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl](2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172874092
6-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[1,2-c]pyrimidin-5-one
CID 136808319
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydrate
CID 155654758
[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane
CID 158880440
[[(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 148945727
[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 25323044
[[(2R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88955414
1-[(2R,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidine-2,4-dione;[[(2R,3R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 162032286
[[(2R,3R,5R)-5-[3-[2-(4-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 140855143

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-oxoimidazo[1,2-c]pyrimidin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-oxoimidazo[1,2-c]pyrimidin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 142643765) is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-oxoimidazo[1,2-c]pyrimidin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-oxoimidazo[1,2-c]pyrimidin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-oxoimidazo[1,2-c]pyrimidin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is O=c1n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)ccc2nccn12.
What is the InChIKey of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-oxoimidazo[1,2-c]pyrimidin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is ZUVKNXVRDQTKOU-PEBGCTIMSA-N. The full InChI is InChI=1S/C11H17N3O17P4/c15-8-6(28-10(9(8)16)14-3-1-7-12-2-4-13(7)11(14)17)5-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h1-4,6,8-10,15-16H,5H2,(H,21,22)(H,23,24)(H,25,26)(H2,18,19,20)/t6-,8-,9-,10-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-oxoimidazo[1,2-c]pyrimidin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-oxoimidazo[1,2-c]pyrimidin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 587.16 g/mol, XLogP of -1.42, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-oxoimidazo[1,2-c]pyrimidin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 142643765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).